flufenacet_CONF12_gas

Title:	flufenacet_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367693
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF12_gas
S	2.420717	2.385783	-0.779147
F	-2.708445	-5.257798	-1.997526
F	4.797536	0.842031	1.980565
F	5.377614	1.934975	0.210280
F	4.290495	2.925805	1.773745
O	0.178148	1.327617	-1.657499
O	-1.441650	1.766001	0.385210
N	-2.551055	-0.204533	0.204372
N	1.329515	0.217760	0.021270
N	2.453148	0.343505	0.744018
C	-3.304212	0.036594	1.448109
C	-2.582476	-1.501417	-0.373088
C	-2.591350	-0.563599	2.652750
C	-4.739130	-0.457029	1.342115
C	-1.639066	0.724567	-0.193737
C	-0.891962	0.412797	-1.494196
C	-1.650211	-2.463188	0.007160
C	-3.550481	-1.827904	-1.315759
C	-1.684778	-3.734375	-0.541974
C	-3.600605	-3.097535	-1.868944
C	-2.665760	-4.033028	-1.469147
C	1.169379	1.194648	-0.809300
C	3.124826	1.397163	0.454573
C	4.412259	1.768733	1.120058
H	-3.324579	1.119212	1.566508
H	-2.567758	-1.653627	2.604337
H	-1.568703	-0.195577	2.729214
H	-3.112212	-0.289721	3.570826
H	-5.282497	-0.167590	2.241739
H	-4.802590	-1.542478	1.258737
H	-5.257076	-0.014716	0.490738
H	-0.527699	-0.613320	-1.541850
H	-1.552870	0.578504	-2.346423
H	-0.876855	-2.202063	0.718368
H	-4.272357	-1.080880	-1.618122
H	-0.958646	-4.483396	-0.256748
H	-4.352530	-3.358014	-2.601349

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.727877
S1	C23	1.730666
F2	C21	1.334567
F3	C24	1.322001
F4	C24	1.336878
F5	C24	1.334522
O6	C22	1.311359
O6	C16	1.417286
O7	C15	1.207782
N8	C11	1.473862
N8	C12	1.419984
N8	C15	1.361412
N9	N10	1.341912
N9	C22	1.292208
N10	C23	1.282624
C11	H25	1.089263
C11	C14	1.521147
C11	C13	1.523011
C12	C17	1.392376
C12	C18	1.390056
C13	H28	1.090491
C13	H26	1.091358
C13	H27	1.089538
C14	H31	1.090299
C14	H29	1.090113
C14	H30	1.090495
C15	C16	1.531848
C16	H32	1.089897
C16	H33	1.091123
C17	H34	1.082628
C17	C19	1.385157
C18	H35	1.081930
C18	C20	1.385817
C19	C21	1.382450
C19	H36	1.081505
C20	H37	1.081507
C20	C21	1.381637
C23	C24	1.496134

Total SCF energy

	Value	Units
Total Energy	-1653.73005843	Eh
Nuclear Repulsion	2281.69487768	Eh
Electronic Energy	-3935.42493611	Eh
One Electron Energy	-6809.46289922	Eh
Two Electron Energy	2874.03796311	Eh
Potential Energy	-3302.14704801	Eh
Kinetic Energy	1648.41698959	Eh
Virial Ratio	2.00322313
Dispersion correction	-0.018815860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.44529	45.84303	-1.60226
y	-12.99922	12.47246	-0.52676
z	4.58159	-5.39491	-0.81332
μ [Debye]			4.75949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.73005843	Eh
Final Single Point Energy	-1653.74887429
Nuclear Repulsion	2281.69487768	Eh
Dispersion correction	-0.018815860	Eh

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